3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one

C18H26N2O5 — CID 89431627

IUPAC3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(C)CCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C18H26N2O5/c1-5-6-14(21)17(23)13(2)11-19(3)8-9-20(4)12-16-18(24)15(22)7-10-25-16/h5-7,10,23-24H,8-9,11-12H2,1-4H3/b6-5-,17-13-
InChIKeyUQJHFYHFXADOHT-OFOAVPNASA-N
MW350.42 g/mol
LogP1.69
Rot. Bonds9

About 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one

3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one (PubChem CID 89431627) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one
PubChem CID89431627
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(C)CCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C18H26N2O5/c1-5-6-14(21)17(23)13(2)11-19(3)8-9-20(4)12-16-18(24)15(22)7-10-25-16/h5-7,10,23-24H,8-9,11-12H2,1-4H3/b6-5-,17-13-
InChIKeyUQJHFYHFXADOHT-OFOAVPNASA-N
XLogP1.69
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one (CID 89431627) is 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one is C/C=C\C(=O)/C(O)=C(\C)CN(C)CCN(C)Cc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The InChIKey is UQJHFYHFXADOHT-OFOAVPNASA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-6-14(21)17(23)13(2)11-19(3)8-9-20(4)12-16-18(24)15(22)7-10-25-16/h5-7,10,23-24H,8-9,11-12H2,1-4H3/b6-5-,17-13-.
What are the key properties of 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one?
3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one has a molecular weight of 350.42 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one is sourced from PubChem (CID 89431627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).